iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine

C31H27IrN3-2 — CID 140847533

About iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine

iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 140847533) has the molecular formula C31H27IrN3-2 and a molecular weight of 633.80 g/mol. Its IUPAC name is iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine
• PubChem CID: 140847533
• Molecular Formula: C31H27IrN3-2
• Molecular Weight: 633.80 g/mol
• Exact Mass: 634.18
• IUPAC Name: iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)c(C)n2)cc1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ncccn1
• InChI: InChI=1S/C16H11N2.C15H16N.Ir/c1-2-6-13(7-3-1)14-8-4-9-15(12-14)16-17-10-5-11-18-16;1-10-5-7-14(8-6-10)15-9-11(2)12(3)13(4)16-15;/h1-8,10-12H;5-7,9H,1-4H3;/q2*-1
• InChIKey: SDUWMTYZHALDCK-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine?

The IUPAC name of iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine (CID 140847533) is iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine is Cc1c[c-]c(-c2cc(C)c(C)c(C)n2)cc1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ncccn1.

What is the InChIKey of iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine?

The InChIKey is SDUWMTYZHALDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2.C15H16N.Ir/c1-2-6-13(7-3-1)14-8-4-9-15(12-14)16-17-10-5-11-18-16;1-10-5-7-14(8-6-10)15-9-11(2)12(3)13(4)16-15;/h1-8,10-12H;5-7,9H,1-4H3;/q2*-1;.

What are the key properties of iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine?

iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 633.80 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 140847533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).